First-principles LCPAO Approach for Insulators under Finite Electric Field

TL;DR

This paper introduces a first-principles LCPAO method for studying insulators under finite electric fields, enabling accurate calculations of dielectric properties and atomic forces based on the modern theory of polarization.

Contribution

It presents a novel LCPAO approach incorporating finite electric fields, deriving matrix elements and force terms, and successfully evaluating dielectric constants and Born charges.

Findings

Accurate dielectric constants for semiconductors and insulators

Effective potential matrix elements derived for electric fields

Method facilitates studies of materials under electric fields

Abstract

We propose a linear-combination-of-pseudo-atomic-orbitals scheme for a finite electric field method based on the modern theory of polarization. We derive the matrix elements of the effective potential for the field and the corresponding terms of the forces on atoms. In addition, we successfully evaluated the dielectric constants and Born effective charges of typical semiconducting and insulating materials. Our formalism will aid in the study of materials under electric fields.